CCL:G: Transition Dipole Moment with Gaussian.

[Jens Spanget-Larsen <spanget-$-ruc.dk>]

 Sent to CCL by: Jens Spanget-Larsen [spanget .. ruc.dk]
 Dear Roman,
include iop(7/33=1) with the freq keyword, and the job will output (a
 lot of) additional information, such as the dipole derivatives with
 respect to the x, y, and z components of the different normal modes.
 The
 orientation of the axes is that of the standard orientation. For
 example:
  # B3LYP/cc-pVTZ freq iop(7/33=1)
  Dipole derivatives wrt mode   1:  7.76256D-10  3.54506D-10  4.43357D-02
  Dipole derivatives wrt mode   2: -4.76908D-10 -6.90744D-10 -4.46843D-01
  Dipole derivatives wrt mode   3: -2.30953D-01 -5.61704D-01  1.38640D-10
  etc.
 Yours, Jens >--<
   ------------------------------------------------------
   JENS SPANGET-LARSEN         Office:      +45 4674 2710
   Department of Chemistry     Fax:         +45 4674 3011
   Roskilde University (RUC)   Mobile:      +45 2320 6246
   P.O.Box 260                 E-Mail:     spanget*_*ruc.dk
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   ------------------------------------------------------
 Roman D. Gorbunov gorbunov]=[theochem.uni-frankfurt.de wrote:
>  Sent to CCL by: "Roman D. Gorbunov"
>  [gorbunov%theochem.uni-frankfurt.de]
>  Dear All,
>  I would like to calculate transition dipole moment of a molecule with the usage
>  of Gaussian program. If Gaussian calculate normal modes, in the end of the
>  output files one can find something like this:
>  MSD=1.034e-09\RMSF=5.113e-05\Dipole=1.203046,-0.9454618,0.4733203\Dipo
>   leDeriv=0.3104709,0.0526555,-0.0901773,0.0975203,0.3147646,-0.1101542,
>   -0.1478299,-0.0861128,0.4431087,-1.1332275,0.0824717,0.2775604,0.07129
>  I supposed that numbers coming after DipoleDeriv are derivatives of the dipole
>  moment over normal coordinates (i. e. transition dipole moments). I also
>  supposed that they are given in the initial-orientation frame (just like the
>  dipole moment vector coming right before). However, under this suppositions I
>  cannot get expected results. Does anybody know  the exact definition and
>  printing format of the dipole derivatives tensor in Gaussian output files? Or
>  may be where one can read about that?
>  Thank you in advance.